MMsINC Database Search


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MMsINC code: MMs00171336

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCc2ncccc2)cc(Cl)c1

InChI:

InChI=1/C15H15Cl2N3O3S/c1-24(22,23)20(14-7-11(16)6-12(17)8-14)10-15(21)19-9-13-4-2-3-5-18-13/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9836 kcal/mol

Physical Properties
Molecular Weight: 388.275 g/mol	logS: -3.60227	SlogP: 2.7372	Reactive groups: 0

Topological Properties
Globularity: 0.0463778	Sterimol/B1: 2.34053	Sterimol/B2: 2.48621	Sterimol/B3: 4.16285
Sterimol/B4: 9.36193	Sterimol/L: 17.6147

Surface and Volume Properties
Accessible surface: 601.782	Positive charged surface: 279.916	Negative charged surface: 321.867	Volume: 320.125
Hydrophobic surface: 489.868	Hydrophilic surface: 111.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.